Journal
PHYSICAL REVIEW B
Volume 88, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.081204
Keywords
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Funding
- European Research Council
- Israel Science Foundation
- United States-Israel Binational Science Foundation
- Wolfson Foundation
- US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering (Theory FWP) [DE-AC02-05CH11231]
- Scientific Discovery through Advanced Computing (SciDAC) Partnership program
- US Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences
- Office of Science, Office of Basic Energy Sciences, of the US Department of Energy
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Fundamental gap renormalization due to electronic polarization is a basic phenomenon in molecular crystals. Despite its ubiquity and importance, all conventional approaches within density-functional theory completely fail to capture it, even qualitatively. Here, we present a new screened range-separated hybrid functional, which, through judicious introduction of the scalar dielectric constant, quantitatively captures polarization-induced gap renormalization, as demonstrated on the prototypical organic molecular crystals of benzene, pentacene, and C-60. This functional is predictive, as it contains system-specific adjustable parameters that are determined from first principles, rather than from empirical considerations.
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